
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-51
Date:   Fri Oct 20 01:56:52 2023
Arch:   x86_64
Pid:    638887
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fifthext/sd
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/fifthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.93 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'sd'},
                use_prec: True}
  xc: TPSS

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Steepest Descent
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 245.01 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 01:57:08   -27.688588  -0.38  -4.12c   -2.0000           3
iter:   2 01:57:13   -27.699876  -0.71  -3.68    -2.0000           3
iter:   3 01:57:16   -27.705092  -0.93  -4.39c   -2.0000           2
iter:   4 01:57:21   -27.707856  -1.13  -3.65    -2.0000           3
iter:   5 01:57:24   -27.709400c -1.43  -4.38c   -2.0000           2
iter:   6 01:57:27   -27.710327c -1.67  -4.16c   -2.0000           2
iter:   7 01:57:31   -27.710914c -1.86  -3.50    -2.0000           3
iter:   8 01:57:36   -27.711316c -2.03  -3.53    -2.0000           3
iter:   9 01:57:40   -27.711607c -2.19  -3.30    -2.0000           3
iter:  10 01:57:45   -27.711829c -2.29  -3.45    -2.0000           3
iter:  11 01:57:51   -27.712002c -2.35  -3.16    -2.0000           4
iter:  12 01:57:54   -27.712140c -2.40  -4.08c   -2.0000           2
iter:  13 01:58:01   -27.712226c -2.45  -4.48c   -2.0000           5
iter:  14 01:58:04   -27.712287c -2.53  -4.13c   -2.0000           2
iter:  15 01:58:11   -27.712342c -2.59  -4.18c   -2.0000           5
iter:  16 01:58:13   -27.712369c -2.65  -4.00c   -2.0000           1
iter:  17 01:58:20   -27.712411c -2.57  -3.53    -2.0000           5
iter:  18 01:58:22   -27.712383c -2.39  -4.08c   -2.0000           1
iter:  19 01:58:29   -27.712445c -1.99  -3.44    -2.0000           5
iter:  20 01:58:37   -27.712270c -1.65  -3.61    -2.0000           5
iter:  21 01:58:39   -27.712393c -1.46  -4.19c   -2.0000           1
iter:  22 01:58:41   -27.712082c -1.33  -4.22c   -2.0000           1
iter:  23 01:58:46   -27.712329c -1.26  -3.57    -2.0000           3
iter:  24 01:58:51   -27.712002c -1.21  -3.33    -2.0000           3
iter:  25 01:58:59   -27.712296c -1.20  -4.48c   -2.0000           6
iter:  26 01:59:01   -27.712011c -1.17  -4.18c   -2.0000           1
iter:  27 01:59:11   -27.712275c -1.15  -4.55c   -2.0000           6
iter:  28 01:59:21   -27.712003c -1.11  -4.86c   -2.0000           7
iter:  29 01:59:23   -27.712240c -1.09  -4.24c   -2.0000           1
iter:  30 01:59:25   -27.711988c -1.05  -4.29c   -2.0000           1
iter:  31 01:59:29   -27.712198c -1.03  -3.53    -2.0000           3
iter:  32 01:59:37   -27.711974c -0.99  -3.58    -2.0000           5
iter:  33 01:59:41   -27.712149c -0.97  -3.47    -2.0000           3
iter:  34 01:59:50   -27.711959c -0.94  -4.66c   -2.0000           6
iter:  35 01:59:58   -27.712105c -0.93  -3.44    -2.0000           5
iter:  36 01:59:59   -27.711960c -0.91  -4.30c   -2.0000           1
iter:  37 02:00:01   -27.712078c -0.90  -4.31c   -2.0000           1
iter:  38 02:00:03   -27.711964c -0.88  -4.33c   -2.0000           1
iter:  39 02:00:04   -27.712062c -0.88  -4.32c   -2.0000           1
iter:  40 02:00:06   -27.711972c -0.87  -4.34c   -2.0000           1
iter:  41 02:00:15   -27.712052c -0.87  -4.24c   -2.0000           6
iter:  42 02:00:24   -27.711982c -0.86  -3.52    -2.0000           5
iter:  43 02:00:26   -27.712049c -0.86  -4.30c   -2.0000           1
iter:  44 02:00:27   -27.711990c -0.86  -4.34c   -2.0000           1
iter:  45 02:00:29   -27.712047c -0.86  -4.34c   -2.0000           1
iter:  46 02:00:39   -27.711996c -0.85  -4.69c   -2.0000           7
iter:  47 02:00:41   -27.712046c -0.85  -4.23c   -2.0000           1
iter:  48 02:00:47   -27.712006c -0.85  -3.83    -2.0000           4
iter:  49 02:00:54   -27.712050c -0.85  -3.33    -2.0000           5
iter:  50 02:00:56   -27.712018c -0.84  -4.33c   -2.0000           1
iter:  51 02:00:57   -27.712050c -0.84  -4.34c   -2.0000           1
iter:  52 02:00:59   -27.712020c -0.84  -4.36c   -2.0000           1
iter:  53 02:01:08   -27.712050c -0.84  -3.83    -2.0000           6
iter:  54 02:01:15   -27.712033c -0.83  -3.33    -2.0000           5
iter:  55 02:01:17   -27.712071c -0.83  -4.34c   -2.0000           1
iter:  56 02:01:18   -27.712061c -0.83  -4.37c   -2.0000           1
iter:  57 02:01:21   -27.712080c -0.83  -4.38c   -2.0000           1
iter:  58 02:01:22   -27.712069c -0.82  -4.39c   -2.0000           1
iter:  59 02:01:30   -27.712079c -0.82  -3.38    -2.0000           5
iter:  60 02:01:31   -27.712082c -0.81  -4.25c   -2.0000           1
iter:  61 02:01:41   -27.712086c -0.81  -4.71c   -2.0000           7
iter:  62 02:01:49   -27.712095c -0.81  -3.50    -2.0000           5
iter:  63 02:01:50   -27.712100c -0.81  -4.34c   -2.0000           1
iter:  64 02:01:52   -27.712110c -0.80  -4.37c   -2.0000           1
iter:  65 02:01:54   -27.712108c -0.80  -4.38c   -2.0000           1
iter:  66 02:01:59   -27.712117c -0.79  -3.85    -2.0000           4
iter:  67 02:02:08   -27.712108c -0.79  -4.01c   -2.0000           6
iter:  68 02:02:10   -27.712123c -0.78  -4.35c   -2.0000           1
iter:  69 02:02:13   -27.712111c -0.78  -4.38c   -2.0000           1
iter:  70 02:02:14   -27.712129c -0.77  -4.40c   -2.0000           1
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iter: 988 03:13:38   -27.712400c -0.65  -4.02c   -2.0000           2
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iter: 993 03:13:59   -27.712280c -0.65  -4.38c   -2.0000           1
iter: 994 03:14:02   -27.712398c -0.65  -4.40c   -2.0000           1
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iter: 996 03:14:07   -27.712400c -0.65  -4.41c   -2.0000           1
iter: 997 03:14:17   -27.712278c -0.65  -4.92c   -2.0000           7
iter: 998 03:14:25   -27.712398c -0.65  -3.58    -2.0000           5
iter: 999 03:14:26   -27.712279c -0.65  -4.32c   -2.0000           1
iter:1000 03:14:28   -27.712400c -0.65  -4.36c   -2.0000           1

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


